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January 28, 2026
C9H10
Datos Químicos de C9H10
ID
41111
Molecular Scaffold
diL@@DiZWJKjyaZjjjiEbIUN`@
Molecular Formula
C9H10
Elemental Composition %
C: 47.3684210526316%
H: 52.6315789473684%
O: 0%
N: 0%
Weight
118.178
Programa de Cálculo
G16
SMILES
C(C1)[C@@H]2[C@@]11C=C[C@@H]3[C@H]1[C@@H]23
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C9H10/c1-3-9-4-2-6(9)7-5(1)8(7)9/h1,3,5-8H,2,4H2/t5-,6-,7+,8+,9+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
ALUIOBWRNPEOSV-DFTQBPQZSA-N